1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one

C13H23NO5 — CID 160974368

IUPAC1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1C(CC(=O)CC)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C13H23NO5/c1-3-5-11(17)14-9(6-8(16)4-2)12(18)13(19)10(14)7-15/h9-10,12-13,15,18-19H,3-7H2,1-2H3/t9?,10-,12-,13-/m1/s1
InChIKeySYQYURCXFYMQNA-RDYWYGHXSA-N
MW273.33 g/mol
LogP-0.55
Rot. Bonds6

About 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one

1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 160974368) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one
PubChem CID160974368
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1C(CC(=O)CC)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C13H23NO5/c1-3-5-11(17)14-9(6-8(16)4-2)12(18)13(19)10(14)7-15/h9-10,12-13,15,18-19H,3-7H2,1-2H3/t9?,10-,12-,13-/m1/s1
InChIKeySYQYURCXFYMQNA-RDYWYGHXSA-N
XLogP-0.55
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2s,3s,4r,5r)-5-(Hydroxymethyl)-3,4-Bis(Oxidanyl)-1-Pentyl-Pyrrolidin-2-Yl]-N-Methyl-Ethanamide
CID 92044997
2-[(2s,3r,4r,5r)-5-(Hydroxymethyl)-3,4-Bis(Oxidanyl)-1-Pentyl-Pyrrolidin-2-Yl]-N-Methyl-Ethanamide
CID 92044998
2-[(2r,3s,4r,5r)-5-(Hydroxymethyl)-3,4-Bis(Oxidanyl)-1-Pentyl-Pyrrolidin-2-Yl]-N-Methyl-Ethanamide
CID 92045000
(5R,6R,7S,8R)-6,7-dihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24851479
N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
CID 45255042
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
CID 46199441
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide
CID 46199443
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
CID 46199598
N-[(2R,3S,4R,5S)-12-amino-1,2,3,4-tetrahydroxy-7-oxododecan-5-yl]acetamide
CID 53768660
2-[(2R,3S,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-N-methylacetamide
CID 60168055
2-[(2R,3R,4S,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-N-methylacetamide
CID 60196743
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-N-methylacetamide
CID 60196948

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one (CID 160974368) is 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1C(CC(=O)CC)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is SYQYURCXFYMQNA-RDYWYGHXSA-N. The full InChI is InChI=1S/C13H23NO5/c1-3-5-11(17)14-9(6-8(16)4-2)12(18)13(19)10(14)7-15/h9-10,12-13,15,18-19H,3-7H2,1-2H3/t9?,10-,12-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one?
1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 273.33 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxobutyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 160974368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).